{
    "info": {
        "author": "Kevin De Bruycker and Tim Krappitz",
        "author_email": "kevindebruycker@gmail.com",
        "bugtrack_url": null,
        "classifiers": [
            "License :: OSI Approved :: MIT License",
            "Operating System :: OS Independent",
            "Programming Language :: Python :: 3",
            "Programming Language :: Python :: 3.7"
        ],
        "description": "# pyMacroMS\n##### _High performance quantification of complex high resolution polymer mass spectra_\n\nThe purpose of this program is to identify and quantify macromolecular species \nin high resolution mass spectra based on the used monomer(s), possible end-groups \nand the adduct ion. Experimental spectra are imported as a centroided peaklist\nfrom a comma-separated values (csv) file or directly from a Thermo RAW file (from v1.0.0). Please find code for example usage\n on our [webpage](http://macroarc.org/research/macroarc-pyMacroMS.html).\n\nFrom version 1.0.0, pyMacroMS requires a 64-bit version of Python. \n\n##### Dependencies\n\npyMacroMS requires the following modules to be installed:\n* [IsoSpecPy](http://matteolacki.github.io/IsoSpec/) for the generation of isotopic patterns\n* numpy and pandas for data processing\n* sklearn for quantification via linear regression\n* matplotlib for quick representation of results\n* progressbar2 for feedback during the more time consuming steps \n* reportlab and svglib for the generation of a PDF report\n* pythonnet for the interface with Thermo's RawFileReader\n\n##### Citation\n\nPlease refer to our publication for more details about the algorithm and \ncite us when using pyMacroMS in your work:\n\n[K. De Bruycker, T. Krappitz, C. Barner-Kowollik, _ACS Macro Lett._ **2018**, 1443-1447.](http://dx.doi.org/10.1021/acsmacrolett.8b00804)\n\n##### License\n\n* pyMacroMS is available free of charge under an MIT License. \nSee the LICENCE file for more details.\n* pyMacroMS uses the RawFileReader reading tool. Copyright \u00c2\u00a9 2016 by Thermo Fisher Scientific, Inc. All rights reserved.\nIf you use pyMacroMS, you agree to the license agreement of RawFileReader, of which a copy is provided when installing pyMacroMS. \n\n\n##### Changelog\n\n###### 1.0.5\n* Introduced basic support for Scan Filters (limit the imported data to 1 type of scan). Different scan types are detrimental for the averaging algorithm and probably don't make much sense anyway (?) \n* Increase compatibility with Unix systems, installation of pythonnet package seems to be the major struggle though\n* Minor bugfixes\n\n###### 1.0.0\n* Thermo RAW files can now be used as input without any pre-processing\n    * By default, all scans are imported separately\n    * Scans can be averaged by providing a range of scans or retention times\n* New MSData class introduced\n    * Handles reading of csv files (previously Spectrum class) and Thermo RAW files\n    * Stores all imported spectra and corresponding processed results to allow for batch processing of multiple scans \n    * Post-processing of results still in Spectrum class, so on a per-scan base... Future problem\n* Version 1.0.0 and onwards are licensed under an MIT License (rather than a GNU GPL v3.0 for older versions) to comply with the license requirements of Thermo's RawFileReader\n\n###### 0.2.0\n* Isobaric species are now pre-filtered, which leads to a significantly improved calculation time\n* Introduced the option to define a custom database of monomers/endgroups (with a higher priority than the built-in database)\n* Introduced the option to save the output as a PDF report\n\n###### 0.1.2\n* Update code to use the new IsoSpecPy 1.9.X API\n\n###### 0.1.1\n* Minor fixes to the interfacing with IsoSpecPy\n* Fixed compatibility with IsoSpecPy 1.9.X\n\n###### 0.1.0\n* Initial release\n\n\n\n\n\n",
        "description_content_type": "text/markdown",
        "docs_url": null,
        "download_url": "",
        "downloads": {
            "last_day": -1,
            "last_month": -1,
            "last_week": -1
        },
        "home_page": "http://macroarc.org/research/macroarc-pyMacroMS.html",
        "keywords": "",
        "license": "MIT License",
        "maintainer": "",
        "maintainer_email": "",
        "name": "pymacroms",
        "package_url": "https://pypi.org/project/pymacroms/",
        "platform": "",
        "project_url": "https://pypi.org/project/pymacroms/",
        "project_urls": {
            "Homepage": "http://macroarc.org/research/macroarc-pyMacroMS.html"
        },
        "release_url": "https://pypi.org/project/pymacroms/1.0.5/",
        "requires_dist": [
            "IsoSpecPy (<2,>=1.9)",
            "matplotlib",
            "numpy",
            "pandas",
            "progressbar2",
            "pythonnet",
            "reportlab",
            "sklearn",
            "svglib (>=0.9.0)"
        ],
        "requires_python": "",
        "summary": "pyMacroMS - High performance quantification of complex high resolution polymer mass spectra",
        "version": "1.0.5"
    },
    "last_serial": 5446846,
    "releases": {
        "0.1.0": [
            {
                "comment_text": "",
                "digests": {
                    "md5": "fe4f266ff273054e3225e9cb173d07cd",
                    "sha256": "dce622b56068364240c557bde5199ad36315182c7eff79e5649ad21cd3127bda"
                },
                "downloads": -1,
                "filename": "pymacroms-0.1.0-py3-none-any.whl",
                "has_sig": false,
                "md5_digest": "fe4f266ff273054e3225e9cb173d07cd",
                "packagetype": "bdist_wheel",
                "python_version": "py3",
                "requires_python": null,
                "size": 36121,
                "upload_time": "2018-11-21T03:37:09",
                "url": "https://files.pythonhosted.org/packages/f0/40/12136af14a7504e96d649527a1c4e18d9c5b694ed6e2666a5576b89b5e0b/pymacroms-0.1.0-py3-none-any.whl"
            },
            {
                "comment_text": "",
                "digests": {
                    "md5": "b6e1d8722318b210885de34c1fa41005",
                    "sha256": "f22f9e4f5e52665d6e1683fdda8b5551ec2346ee9aa7f7baf39206f611e4f4a2"
                },
                "downloads": -1,
                "filename": "pymacroms-0.1.0.tar.gz",
                "has_sig": false,
                "md5_digest": "b6e1d8722318b210885de34c1fa41005",
                "packagetype": "sdist",
                "python_version": "source",
                "requires_python": null,
                "size": 19127,
                "upload_time": "2018-11-21T03:37:10",
                "url": "https://files.pythonhosted.org/packages/7f/97/3fef48bea431737986012572f2e5722b468e4e7e8f7044eab6987799fc86/pymacroms-0.1.0.tar.gz"
            }
        ],
        "0.1.1": [
            {
                "comment_text": "",
                "digests": {
                    "md5": "38a29d1073b41b76295af3a84d4aa089",
                    "sha256": "fcd392893ba3deb5a980de090339776e9a24eb2659de4f65de02651454eff35a"
                },
                "downloads": -1,
                "filename": "pymacroms-0.1.1-py3-none-any.whl",
                "has_sig": false,
                "md5_digest": "38a29d1073b41b76295af3a84d4aa089",
                "packagetype": "bdist_wheel",
                "python_version": "py3",
                "requires_python": null,
                "size": 36201,
                "upload_time": "2018-11-21T08:22:28",
                "url": "https://files.pythonhosted.org/packages/a7/e2/1b1c7fd2462e87ca5a005caeef3af1216a0b6acf8a44b9168738cfe21416/pymacroms-0.1.1-py3-none-any.whl"
            },
            {
                "comment_text": "",
                "digests": {
                    "md5": "0b0e3670c7147e0a2b08014613f0d102",
                    "sha256": "193a0ee00ae0d1ecb5f7d38ce7cae4886d4bb74c42d0c0f869cccb53f182c9fb"
                },
                "downloads": -1,
                "filename": "pymacroms-0.1.1.tar.gz",
                "has_sig": false,
                "md5_digest": "0b0e3670c7147e0a2b08014613f0d102",
                "packagetype": "sdist",
                "python_version": "source",
                "requires_python": null,
                "size": 19330,
                "upload_time": "2018-11-21T08:22:29",
                "url": "https://files.pythonhosted.org/packages/10/a2/c5366c74f35a2962f22caf4faf08696566e2ed2aaeb91acfe426f6951eda/pymacroms-0.1.1.tar.gz"
            }
        ],
        "0.1.2": [
            {
                "comment_text": "",
                "digests": {
                    "md5": "56ab1e87962f0cb3a813851180d5c9af",
                    "sha256": "35abab0f35df0ae0db9abcac1d44215ab33e227047141db38369e1925e6e5181"
                },
                "downloads": -1,
                "filename": "pymacroms-0.1.2-py3-none-any.whl",
                "has_sig": false,
                "md5_digest": "56ab1e87962f0cb3a813851180d5c9af",
                "packagetype": "bdist_wheel",
                "python_version": "py3",
                "requires_python": null,
                "size": 35974,
                "upload_time": "2018-11-22T05:49:13",
                "url": "https://files.pythonhosted.org/packages/51/d3/f90a6f7224eea9725a4d86e200925ad278a704a2d0dcea87645415f9d7c4/pymacroms-0.1.2-py3-none-any.whl"
            },
            {
                "comment_text": "",
                "digests": {
                    "md5": "17ac4f91cd38c142096fb3c81b1c5a62",
                    "sha256": "a5285726289e79ffd827da34e317ba067157d76929527a7fdd9c49ad5979377a"
                },
                "downloads": -1,
                "filename": "pymacroms-0.1.2.tar.gz",
                "has_sig": false,
                "md5_digest": "17ac4f91cd38c142096fb3c81b1c5a62",
                "packagetype": "sdist",
                "python_version": "source",
                "requires_python": null,
                "size": 19159,
                "upload_time": "2018-11-22T05:49:14",
                "url": "https://files.pythonhosted.org/packages/67/b2/3458e1438087bdebd13dd34b93b1a33eb63624c23bb8e7749b17fd283f71/pymacroms-0.1.2.tar.gz"
            }
        ],
        "0.2.0": [
            {
                "comment_text": "",
                "digests": {
                    "md5": "9246822ce5772dd29ccb90c3acb4ff49",
                    "sha256": "e00b1ba37b9efc3534c7214cadd199ea402d01c8fe75cb547597a5e3222ce67d"
                },
                "downloads": -1,
                "filename": "pymacroms-0.2.0-py3-none-any.whl",
                "has_sig": false,
                "md5_digest": "9246822ce5772dd29ccb90c3acb4ff49",
                "packagetype": "bdist_wheel",
                "python_version": "py3",
                "requires_python": null,
                "size": 38547,
                "upload_time": "2018-12-05T01:55:58",
                "url": "https://files.pythonhosted.org/packages/7b/fe/d3cba93e734d60eaa9666a00992c48eb829ade5283b76d3c79ac9a434804/pymacroms-0.2.0-py3-none-any.whl"
            },
            {
                "comment_text": "",
                "digests": {
                    "md5": "e5ef1a212e5064babc098281932d322e",
                    "sha256": "bf141d2c88378b630f9ad823e63e7667bae6df1d3b898cd53719e5e3b2b3f97b"
                },
                "downloads": -1,
                "filename": "pymacroms-0.2.0.tar.gz",
                "has_sig": false,
                "md5_digest": "e5ef1a212e5064babc098281932d322e",
                "packagetype": "sdist",
                "python_version": "source",
                "requires_python": null,
                "size": 22017,
                "upload_time": "2018-12-05T01:56:00",
                "url": "https://files.pythonhosted.org/packages/a9/21/44d0ca839fc08c655e5d9b25282f07988492a0e50aa32d4cc599cc5a0dcb/pymacroms-0.2.0.tar.gz"
            }
        ],
        "1.0.0": [
            {
                "comment_text": "",
                "digests": {
                    "md5": "90d5e793e45e266f8fd697e4858875fb",
                    "sha256": "836b1736ba4fbe89cef85fd2eb6276bcda514bcaddec041c6e275f7040e8c790"
                },
                "downloads": -1,
                "filename": "pymacroms-1.0.0-py3-none-any.whl",
                "has_sig": false,
                "md5_digest": "90d5e793e45e266f8fd697e4858875fb",
                "packagetype": "bdist_wheel",
                "python_version": "py3",
                "requires_python": null,
                "size": 834113,
                "upload_time": "2019-06-20T14:57:44",
                "url": "https://files.pythonhosted.org/packages/12/ee/b9253c788bb29ec88bf12537ff9ba46cec77e2783498c4296093e1ac91a4/pymacroms-1.0.0-py3-none-any.whl"
            },
            {
                "comment_text": "",
                "digests": {
                    "md5": "8a6ab92d4ebe7418fcb428662c8da562",
                    "sha256": "5121311fd8462cb02c8c2afd71f7b5bd11889eb39c64431e78fa33f96eb21191"
                },
                "downloads": -1,
                "filename": "pymacroms-1.0.0.tar.gz",
                "has_sig": false,
                "md5_digest": "8a6ab92d4ebe7418fcb428662c8da562",
                "packagetype": "sdist",
                "python_version": "source",
                "requires_python": null,
                "size": 824654,
                "upload_time": "2019-06-20T14:57:56",
                "url": "https://files.pythonhosted.org/packages/65/31/347fd6428edef2418169dee31cab23fac6a9969230fabb3d4331e04534c1/pymacroms-1.0.0.tar.gz"
            }
        ],
        "1.0.1": [
            {
                "comment_text": "",
                "digests": {
                    "md5": "a94114310510c9ba12af1dfb5c531be8",
                    "sha256": "5cdae441271d0420f00d17930b2b559db217d36745479b626b281b3532095c32"
                },
                "downloads": -1,
                "filename": "pymacroms-1.0.1-py3-none-any.whl",
                "has_sig": false,
                "md5_digest": "a94114310510c9ba12af1dfb5c531be8",
                "packagetype": "bdist_wheel",
                "python_version": "py3",
                "requires_python": ">=3.7",
                "size": 834081,
                "upload_time": "2019-06-21T03:08:39",
                "url": "https://files.pythonhosted.org/packages/a8/2b/91dfd99f8b5ae828bccb854730dac8e220eb585d64d1f34e6102294c741e/pymacroms-1.0.1-py3-none-any.whl"
            },
            {
                "comment_text": "",
                "digests": {
                    "md5": "37936cb4748e7e00029bb29edd4051dc",
                    "sha256": "1bf549b10ce6749c56965d8b78d2babe068a4de7fb9266e3f04a666df47cdbb5"
                },
                "downloads": -1,
                "filename": "pymacroms-1.0.1.tar.gz",
                "has_sig": false,
                "md5_digest": "37936cb4748e7e00029bb29edd4051dc",
                "packagetype": "sdist",
                "python_version": "source",
                "requires_python": ">=3.7",
                "size": 824662,
                "upload_time": "2019-06-21T03:08:43",
                "url": "https://files.pythonhosted.org/packages/d4/29/527d8e9cac7b199445c81050bd1fbd221d54d8d911eec57d39ce3fd3e17e/pymacroms-1.0.1.tar.gz"
            }
        ],
        "1.0.2": [
            {
                "comment_text": "",
                "digests": {
                    "md5": "7d208bc3af2d5533eb734bebb80a4150",
                    "sha256": "5ed3bd402eab8f6ff41692ac28980425d6a9e1ef6e761f9fc0b1700a2fa5530a"
                },
                "downloads": -1,
                "filename": "pymacroms-1.0.2-py3-none-any.whl",
                "has_sig": false,
                "md5_digest": "7d208bc3af2d5533eb734bebb80a4150",
                "packagetype": "bdist_wheel",
                "python_version": "py3",
                "requires_python": ">=3.6",
                "size": 834151,
                "upload_time": "2019-06-24T10:04:35",
                "url": "https://files.pythonhosted.org/packages/7f/97/1c0982d0da484ed38d7a7c12ad59c17a8fef2488a5cf89d917107558a71f/pymacroms-1.0.2-py3-none-any.whl"
            },
            {
                "comment_text": "",
                "digests": {
                    "md5": "30488c20ea65449e583c9723bda3dda6",
                    "sha256": "a031d08a511747f847ccd20aa45efeefa8b9bc50af7bf20e5adf5710a60527a6"
                },
                "downloads": -1,
                "filename": "pymacroms-1.0.2.tar.gz",
                "has_sig": false,
                "md5_digest": "30488c20ea65449e583c9723bda3dda6",
                "packagetype": "sdist",
                "python_version": "source",
                "requires_python": ">=3.6",
                "size": 824771,
                "upload_time": "2019-06-24T10:05:06",
                "url": "https://files.pythonhosted.org/packages/26/d2/e0b20cf5149ac9b557b97712ff1adf6b66bdd9b403aaa629dcda70461336/pymacroms-1.0.2.tar.gz"
            }
        ],
        "1.0.3": [
            {
                "comment_text": "",
                "digests": {
                    "md5": "2af55b7a6c2d64334dbc46a02fc8bf08",
                    "sha256": "a8c43abd5a802596ee31e0678f83272328110a7beb9fc320c4b8d3a05b0d8b4c"
                },
                "downloads": -1,
                "filename": "pymacroms-1.0.3-py3-none-any.whl",
                "has_sig": false,
                "md5_digest": "2af55b7a6c2d64334dbc46a02fc8bf08",
                "packagetype": "bdist_wheel",
                "python_version": "py3",
                "requires_python": null,
                "size": 834185,
                "upload_time": "2019-06-24T10:14:14",
                "url": "https://files.pythonhosted.org/packages/a5/03/ef148f6b2c55b229db94c99aae6d86124215009d13a39c54e084250a32b6/pymacroms-1.0.3-py3-none-any.whl"
            },
            {
                "comment_text": "",
                "digests": {
                    "md5": "2089344b471fc6a4b6fb1e3e3a2067e5",
                    "sha256": "d59cfbb653c4b9e4b000f93c9fdc678e6dbef168b10c494a1881ab5b09c1eb8a"
                },
                "downloads": -1,
                "filename": "pymacroms-1.0.3.tar.gz",
                "has_sig": false,
                "md5_digest": "2089344b471fc6a4b6fb1e3e3a2067e5",
                "packagetype": "sdist",
                "python_version": "source",
                "requires_python": null,
                "size": 824817,
                "upload_time": "2019-06-24T10:14:29",
                "url": "https://files.pythonhosted.org/packages/a9/b2/b3b06c6ed7c236e72003460ecabbfa5c6687f6260292f89995ba06f848aa/pymacroms-1.0.3.tar.gz"
            }
        ],
        "1.0.4": [
            {
                "comment_text": "",
                "digests": {
                    "md5": "442c1a273c892d4e80eeb323bc964afd",
                    "sha256": "8a78b6f69e64cd41a38dce53cb7285715cb0d77ef4794bbcf4d41c44fcabba0e"
                },
                "downloads": -1,
                "filename": "pymacroms-1.0.4-py3-none-any.whl",
                "has_sig": false,
                "md5_digest": "442c1a273c892d4e80eeb323bc964afd",
                "packagetype": "bdist_wheel",
                "python_version": "py3",
                "requires_python": null,
                "size": 834379,
                "upload_time": "2019-06-25T11:05:27",
                "url": "https://files.pythonhosted.org/packages/20/44/84bd593ba87dce18d04ddd668e08e2554c7db9ec03e1575e35f9c2a860d3/pymacroms-1.0.4-py3-none-any.whl"
            },
            {
                "comment_text": "",
                "digests": {
                    "md5": "f93e54c9104aaf72e36dd44f6c99eee9",
                    "sha256": "43eec66ef079a87a3ae882b8b704546fa2836fb9e9d2d3dc8ff2f19a03028c7b"
                },
                "downloads": -1,
                "filename": "pymacroms-1.0.4.tar.gz",
                "has_sig": false,
                "md5_digest": "f93e54c9104aaf72e36dd44f6c99eee9",
                "packagetype": "sdist",
                "python_version": "source",
                "requires_python": null,
                "size": 825041,
                "upload_time": "2019-06-25T11:05:31",
                "url": "https://files.pythonhosted.org/packages/b7/36/f31ad8ddcf521a653a193e8748cd64e20028a8adea13579efe63800377df/pymacroms-1.0.4.tar.gz"
            }
        ],
        "1.0.5": [
            {
                "comment_text": "",
                "digests": {
                    "md5": "828e2f6784e0816750ca2b28b99b4593",
                    "sha256": "8446c2f16570d4b578c4bfd377698e5b0ba37d6a0ae09d0377f8dcf4345794a7"
                },
                "downloads": -1,
                "filename": "pymacroms-1.0.5-py3-none-any.whl",
                "has_sig": false,
                "md5_digest": "828e2f6784e0816750ca2b28b99b4593",
                "packagetype": "bdist_wheel",
                "python_version": "py3",
                "requires_python": null,
                "size": 834396,
                "upload_time": "2019-06-25T15:34:30",
                "url": "https://files.pythonhosted.org/packages/ce/b5/b84841ecc5e21ad365271fb19cfe31583a051011c36b66929a9dde83fcce/pymacroms-1.0.5-py3-none-any.whl"
            },
            {
                "comment_text": "",
                "digests": {
                    "md5": "97ba34209537cc7101862efedfb18aac",
                    "sha256": "49f19929d5e5c85b51b2c32da173fde7ac86287c12aa09ede93fed0b2abeb385"
                },
                "downloads": -1,
                "filename": "pymacroms-1.0.5.tar.gz",
                "has_sig": false,
                "md5_digest": "97ba34209537cc7101862efedfb18aac",
                "packagetype": "sdist",
                "python_version": "source",
                "requires_python": null,
                "size": 825060,
                "upload_time": "2019-06-25T15:35:12",
                "url": "https://files.pythonhosted.org/packages/71/97/c55e3b6d6250c9231a5fc8f765d6401f1c207b76ff8940d7a9d72c993cc1/pymacroms-1.0.5.tar.gz"
            }
        ]
    },
    "urls": [
        {
            "comment_text": "",
            "digests": {
                "md5": "828e2f6784e0816750ca2b28b99b4593",
                "sha256": "8446c2f16570d4b578c4bfd377698e5b0ba37d6a0ae09d0377f8dcf4345794a7"
            },
            "downloads": -1,
            "filename": "pymacroms-1.0.5-py3-none-any.whl",
            "has_sig": false,
            "md5_digest": "828e2f6784e0816750ca2b28b99b4593",
            "packagetype": "bdist_wheel",
            "python_version": "py3",
            "requires_python": null,
            "size": 834396,
            "upload_time": "2019-06-25T15:34:30",
            "url": "https://files.pythonhosted.org/packages/ce/b5/b84841ecc5e21ad365271fb19cfe31583a051011c36b66929a9dde83fcce/pymacroms-1.0.5-py3-none-any.whl"
        },
        {
            "comment_text": "",
            "digests": {
                "md5": "97ba34209537cc7101862efedfb18aac",
                "sha256": "49f19929d5e5c85b51b2c32da173fde7ac86287c12aa09ede93fed0b2abeb385"
            },
            "downloads": -1,
            "filename": "pymacroms-1.0.5.tar.gz",
            "has_sig": false,
            "md5_digest": "97ba34209537cc7101862efedfb18aac",
            "packagetype": "sdist",
            "python_version": "source",
            "requires_python": null,
            "size": 825060,
            "upload_time": "2019-06-25T15:35:12",
            "url": "https://files.pythonhosted.org/packages/71/97/c55e3b6d6250c9231a5fc8f765d6401f1c207b76ff8940d7a9d72c993cc1/pymacroms-1.0.5.tar.gz"
        }
    ]
}